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Molecule
Allyl Formate
CAS: 1838-59-1 · C4H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1838-59-1
- Molecular Formula
- C4H6O2
- Molecular Mass
- 86.09 g/mol
Identifiers
CAS Registry Number
1838-59-1
SMILES
C=CCOC=O
InChI Key
ZHHZHHSFKCANOC-UHFFFAOYSA-N
InChI
InChI=1S/C4H6O2/c1-2-3-6-4-5/h2,4H,1,3H2
Names and Synonyms
- Allyl Formate Common Name
- Formic acid, 2-propen-1-yl ester Synonym
- Formic acid, allyl ester Synonym
- Formic acid, 2-propenyl ester Synonym
- Allyl alcohol, formate Synonym
- Allyl formate Synonym
- NSC 4735 Synonym
- 2-Propenyl ester formic acid Synonym
- 3-Formyloxy-propene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 86.09 g/mol | CAS Common Chemistry |
| 86.08999999999999 g/mol | RDKit | |
| Boiling Point | 83.6 °C | CAS Common Chemistry |
| Canonical SMILES | O=COCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O2/c1-2-3-6-4-5/h2,4H,1,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZHHZHHSFKCANOC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Allyl formate | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.3454 | RDKit |
| Molar Refractivity | 22.212999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 86.036779432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 86.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6O2.
